[AMBER] RTX 2020 Super GPU Random Memory Errors

From: Giorgos Lambrinidis <lambrinidis.pharm.uoa.gr>
Date: Sat, 21 Mar 2020 21:43:43 +0200

Dear Amber Users

I am facing a strange problem, regarding MSI RTX 2080 Super GPU.

I am working on a transmembrane GPCR protein with 69385 atoms including
the Lipids and water molecules. I have created the system using the
Amber Tutorial 16 for Lipid14 ForceField.

I run the equilibration protocol + the production simulation on a
computer with the following characteristics:

AMD Ryzen 7 2700 Eight-Core Processor, 24GB RAM, GeForce GTX 1060 with
6GB, and nvidia driver 418,43, GNU compilers and cuda 10.1. I am using
Amber 18 with Ambertools19.

Few days ago, I bought a new GPU, MSI RTX 2080 Super 8GB and I installed
on the following system:

Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz, 16GB RAM, with nvidia driver
435,21, GNU compilers and cuda 10.1 . I am using Amber 18 with

When I run the same GPCR protein with 69385 on the new GPU I get
randomly the following error:

“cudamemcpy gpubuffer::download failed an illegal memory access was

The job terminates but the next steps (hold or production based on Amber
Tutorial 16) are running normally until the next error etc.

I know that this kind of error is very general. I am open to suggestions
how to determine if the error is because of the hardware, or in the
compilation process.

I tried a bigger system produced by CHARMM-GUI for amber, and the
equilibration + production was run without any error.

As I said the error is generating randomly. If I repeat the same job
with the same parameters I will get the error in a different step (on
hold or production step)

I can share input files if necessary.

Thank you in advance

Dr. George Lamprinidis

Dr George Lambrinidis
Researcher & Laboratory Assistant Staff
School of Health Sciences
Faculty of Pharmacy
National & Kapodistrian University of Athens
tel:  +30 2107274304
       +30 2107274521
fax:  +30 2107274747
e-mail: lambrinidis.pharm.uoa.gr
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Received on Sat Mar 21 2020 - 13:00:02 PDT
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